Information card for entry 2215074

Structure parameters

• Chemical name: 5-Amino-1-[2-(4-chlorophenyl)-3-methylbutanoyl]-3-(methylsulfanyl)- 1H-pyrazole-4-carbonitrile
• Formula: C16 H17 Cl N4 O S
• Calculated formula: C16 H17 Cl N4 O S
• SMILES: c1(ccc(cc1)C(C(C)C)C(=O)n1c(c(c(n1)SC)C#N)N)Cl
• Title of publication: 5-Amino-1-[2-(4-chlorophenyl)-3-methylbutanoyl]-3-(methylsulfanyl)-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Bao-Han Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3838 - o3838
• a: 5.9962 ± 0.0006 Å
• b: 11.2616 ± 0.0011 Å
• c: 14.0125 ± 0.0011 Å
• α: 71.243 ± 0.002°
• β: 84.181 ± 0.002°
• γ: 83.948 ± 0.002°
• Cell volume: 888.68 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes